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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CH2CH2CN (Butanenitrile)
1A' CS
1910171554
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 INChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N
PBEPBEultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6110 |
0.3946 |
0.0000 |
|
2.6275 |
0.2629 |
0.0000 |
| C2 |
-1.4534 |
0.5119 |
0.0000 |
|
1.5349 |
-0.1369 |
0.0000 |
| C3 |
0.0000 |
0.6314 |
0.0000 |
|
0.1560 |
-0.6118 |
0.0000 |
| C4 |
0.7169 |
-0.7329 |
0.0000 |
|
-0.8758 |
0.5330 |
0.0000 |
| C5 |
2.2360 |
-0.5745 |
0.0000 |
|
-2.3086 |
0.0041 |
0.0000 |
| H6 |
0.2999 |
1.2186 |
0.8831 |
|
0.0105 |
-1.2549 |
0.8831 |
| H7 |
0.2999 |
1.2186 |
-0.8831 |
|
0.0105 |
-1.2549 |
-0.8831 |
| H8 |
0.3920 |
-1.3054 |
0.8809 |
|
-0.7025 |
1.1680 |
0.8809 |
| H9 |
0.3920 |
-1.3054 |
-0.8809 |
|
-0.7025 |
1.1680 |
-0.8809 |
| H10 |
2.7325 |
-1.5538 |
0.0000 |
|
-3.0318 |
0.8304 |
0.0000 |
| H11 |
2.5816 |
-0.0252 |
0.8881 |
|
-2.5078 |
-0.6136 |
0.8881 |
| H12 |
2.5816 |
-0.0252 |
-0.8881 |
|
-2.5078 |
-0.6136 |
-0.8881 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1635 |
2.6217 |
3.5137 |
4.9429 |
3.1515 |
3.1515 |
3.5614 |
3.5614 |
5.6876 |
5.2846 |
5.2846 |
| C2 |
1.1635 |
|
1.4583 |
2.5020 |
3.8461 |
2.0864 |
2.0864 |
2.7358 |
2.7358 |
4.6679 |
4.1664 |
4.1664 |
| C3 |
2.6217 |
1.4583 |
|
1.5412 |
2.5405 |
1.1020 |
1.1020 |
2.1636 |
2.1636 |
3.4989 |
2.8079 |
2.8079 |
| C4 |
3.5137 |
2.5020 |
1.5412 |
|
1.5273 |
2.1822 |
2.1822 |
1.0997 |
1.0997 |
2.1764 |
2.1833 |
2.1833 |
| C5 |
4.9429 |
3.8461 |
2.5405 |
1.5273 |
| 2.7827 |
2.7827 |
2.1704 |
2.1704 |
1.0980 |
1.0999 |
1.0999 |
| H6 |
3.1515 |
2.0864 |
1.1020 |
2.1822 |
2.7827 |
| 1.7661 |
2.5257 |
3.0807 |
3.7926 |
2.5987 |
3.1448 |
| H7 |
3.1515 |
2.0864 |
1.1020 |
2.1822 |
2.7827 |
1.7661 |
| 3.0807 |
2.5257 |
3.7926 |
3.1448 |
2.5987 |
| H8 |
3.5614 |
2.7358 |
2.1636 |
1.0997 |
2.1704 |
2.5257 |
3.0807 |
| 1.7619 |
2.5131 |
2.5364 |
3.0923 |
| H9 |
3.5614 |
2.7358 |
2.1636 |
1.0997 |
2.1704 |
3.0807 |
2.5257 |
1.7619 |
| 2.5131 |
3.0923 |
2.5364 |
| H10 |
5.6876 |
4.6679 |
3.4989 |
2.1764 |
1.0980 |
3.7926 |
3.7926 |
2.5131 |
2.5131 |
| 1.7743 |
1.7743 |
| H11 |
5.2846 |
4.1664 |
2.8079 |
2.1833 |
1.0999 |
2.5987 |
3.1448 |
2.5364 |
3.0923 |
1.7743 |
| 1.7761 |
| H12 |
5.2846 |
4.1664 |
2.8079 |
2.1833 |
1.0999 |
3.1448 |
2.5987 |
3.0923 |
2.5364 |
1.7743 |
1.7761 |
|
Maximum atom distance is 5.6876Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
178.908 |
|
C2 |
C3 |
C4 |
113.021 |
|
C3 |
C4 |
C5 |
111.766 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.353 |
|
C2 |
C3 |
H7 |
108.353 |
|
C3 |
C4 |
H8 |
108.870 |
|
C3 |
C4 |
H9 |
108.870 |
|
C4 |
C3 |
H6 |
110.185 |
|
C4 |
C3 |
H7 |
110.185 |
|
C4 |
C5 |
H10 |
110.930 |
|
C4 |
C5 |
H11 |
111.364 |
|
C4 |
C5 |
H12 |
111.364 |
|
C5 |
C4 |
H8 |
110.354 |
|
C5 |
C4 |
H9 |
110.354 |
|
H6 |
C3 |
H7 |
106.509 |
|
H8 |
C4 |
H9 |
106.465 |
|
H10 |
C5 |
H11 |
107.659 |
|
H10 |
C5 |
H12 |
107.659 |
|
H11 |
C5 |
H12 |
107.684 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.